Information card for entry 2006608

Structure parameters

• Chemical name: (2S)-(+)-Dicarbonyl[h5-(2,6,6-trimethyl-cyclohepta-2,4-diene-1-on)] triphenylphosphan-iron
• Formula: C30 H29 Fe O3 P
• Calculated formula: C30 H29 Fe O3 P
• SMILES: [Fe]123(C#[O])(C#[O])([CH]4[CH]1=[CH]2(C(=O)CC([CH]3=4)(C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: (2<i>S</i>)-(+)-Dicarbonyl(η^4^-2,6,6-trimethylcyclohepta-2,4-dienone)(triphenylphosphine-<i>P</i>)iron
• Authors of publication: Petrowitsch, Tanja; Grosser, Rolf; Schürmann, Markus; Preut, Hans; Eilbracht, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1383 - 1384
• a: 10.497 ± 0.002 Å
• b: 13.332 ± 0.003 Å
• c: 19.369 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2710.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for all reflections: 0.825
• Goodness-of-fit parameter for significantly intense reflections: 0.952
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No